GENERAL INFO

Title: 000026757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.455453852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4921 -0.1704 1.0195 1.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7086 -81.2693 -86.6586 2.6842 0.8070 -2.2877

JOB |

Energies

Energy Value Units
SCF Done: -559.455404784 Eh
Zero-point correction 0.262097 Eh
Thermal correction to Energy 0.276812 Eh
Thermal correction to Enthalpy 0.277756 Eh
Thermal correction to Gibbs Free Energy 0.218835 Eh
Sum of electronic and zero-point Energies -559.193308 Eh
Sum of electronic and thermal Energies -559.178593 Eh
Sum of electronic and thermal Enthalpies -559.177649 Eh
Sum of electronic and thermal Free Energies -559.236570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4846 0.2558 1.0048 1.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5320 -81.0999 -86.9299 2.6250 -1.0190 1.8955

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